Ligand |
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| Ligand Name: S49365a | ||
| Canonical SMILES: C(C=C)(=O)N1CCN(CC1)CCC=1C=NN(C1)C1=NC=CC2=C1N=CNC2=O | ||
| Standard InChI: InChI=1S/C19H21N7O2/c1-2-16(27)25-9-7-24(8-10-25)6-4-14-11-23-26(12-14)18-17-15(3-5-20-18)19(28)22-13-21-17/h2-3,5,11-13H,1,4,6-10H2,(H,21,22,28) | ||
| HET Code: B7Z | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H20N7O2 | Mol. Weight: 379.424 | logP: 0.25 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 95.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 480 | A | 97.97 | 9.65 | Vinyl Carbonyl |  |
Binding Affinity |
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